UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-(2-phenylquinazolin-4-yl)pyrrolidine-3-carboxamide (3S)-1-(2-phenylquinazolin-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 7.06 -19.8 2 5 0 72 318.38 3 ↓
Lo Low (pH 4.5-6) 3.11 8.06 -29.39 3 5 1 73 319.388 3 ↓
Lo Low (pH 4.5-6) 3.11 7.41 -30.96 3 5 1 73 319.388 3 ↓

Analogs

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Popular Name: (3R)-1-(2-phenylquinazolin-4-yl)pyrrolidine-3-carboxamide (3R)-1-(2-phenylquinazolin-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 7.08 -16.63 2 5 0 72 318.38 3 ↓
Lo Low (pH 4.5-6) 3.11 8.07 -29.19 3 5 1 73 319.388 3 ↓
Lo Low (pH 4.5-6) 3.11 7.42 -27.53 3 5 1 73 319.388 3 ↓

Analogs

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Popular Name: 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-4-pyrrolidino-quinazoline 2-(3,4-dimethoxyphenyl)-7-ethoxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 -0.49 -11.23 0 7 0 65 409.486 7 ↓

Parameters Provided:

ring.id = 226331
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 226331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226331&filter.purchasability=annotated

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